PubChemLite - Delphinidin 3-o-beta-d-glucoside betaine (C21H20O12)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,24-30H,6H2/t15-,17-,18+,19-,21-/m1/s1

InChIKey

XIIACXXCJBZLHS-PEVLUNPASA-N

Compound name

5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-7-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	465.10278	205.5
[M+Na]+	487.08472	216.3
[M+NH4]+	482.12932	206.9
[M+K]+	503.05866	216.1
[M-H]-	463.08822	208.2
[M+Na-2H]-	485.07017	204.4
[M]+	464.09495	207.3
[M]-	464.09605	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10278

205.5

[M+Na]+

487.08472

216.3

[M+NH4]+

482.12932

206.9

[M+K]+

503.05866

216.1

[M-H]-

463.08822

208.2

[M+Na-2H]-

485.07017

204.4

[M]+

464.09495

207.3

[M]-

464.09605

207.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Delphinidin 3-o-beta-d-glucoside betaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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